oddt / notebooksLinks
Open Drug Discovery Toolkit (ODDT) Notebooks 101
☆20Updated 7 years ago
Alternatives and similar repositories for notebooks
Users that are interested in notebooks are comparing it to the libraries listed below
Sorting:
- ☆14Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Updated 3 years ago
- ☆29Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆18Updated last month
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆26Updated 2 years ago
- Protein surface topographical mapping tool☆28Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆17Updated 2 years ago
- ☆28Updated last year
- ☆18Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- ☆31Updated 7 years ago
- cime public repository☆32Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- ☆31Updated 7 months ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago